USER MOD reduce.3.24.130724 H: found=0, std=0, add=235, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 235 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLU N :NH3+ -111:sc= 0.0298 (180deg=-0.738) USER MOD Single : A 3 THR OG1 : rot -42:sc= 1.1 USER MOD Single : A 8 THR OG1 : rot 83:sc= 1.07 USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.653 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= -11.3! C(o=-11!,f=-8.3!) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0.0176 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot -42:sc= -0.152! USER MOD Single : A 29 THR OG1 : rot 180:sc= 0.0777 USER MOD Single : A 31 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 35 GLN : amide:sc= -0.451 K(o=-0.45,f=-3.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 6.539 4.069 4.557 1.00 15.00 N ATOM 2 CA GLU A 1 5.955 3.243 5.654 1.00 15.00 C ATOM 3 C GLU A 1 4.692 2.530 5.164 1.00 15.00 C ATOM 4 O GLU A 1 4.091 2.918 4.183 1.00 15.00 O ATOM 5 CB GLU A 1 5.616 4.243 6.761 1.00 15.00 C ATOM 6 CG GLU A 1 4.385 5.054 6.353 1.00 15.00 C ATOM 7 CD GLU A 1 4.172 6.198 7.346 1.00 15.00 C ATOM 8 OE1 GLU A 1 4.727 6.126 8.430 1.00 15.00 O ATOM 9 OE2 GLU A 1 3.456 7.126 7.006 1.00 15.00 O ATOM 0 H1 GLU A 1 7.440 3.650 4.249 1.00 15.00 H new ATOM 0 H2 GLU A 1 5.878 4.098 3.754 1.00 15.00 H new ATOM 0 H3 GLU A 1 6.707 5.036 4.902 1.00 15.00 H new ATOM 0 HA GLU A 1 6.639 2.469 6.000 1.00 15.00 H new ATOM 0 HB2 GLU A 1 5.425 3.716 7.696 1.00 15.00 H new ATOM 0 HB3 GLU A 1 6.461 4.908 6.937 1.00 15.00 H new ATOM 0 HG2 GLU A 1 4.516 5.452 5.347 1.00 15.00 H new ATOM 0 HG3 GLU A 1 3.505 4.411 6.329 1.00 15.00 H new ATOM 18 N VAL A 2 4.285 1.491 5.839 1.00 15.00 N ATOM 19 CA VAL A 2 3.061 0.754 5.408 1.00 15.00 C ATOM 20 C VAL A 2 2.477 -0.037 6.582 1.00 15.00 C ATOM 21 O VAL A 2 2.970 -1.086 6.943 1.00 15.00 O ATOM 22 CB VAL A 2 3.539 -0.190 4.304 1.00 15.00 C ATOM 23 CG1 VAL A 2 2.498 -1.287 4.075 1.00 15.00 C ATOM 24 CG2 VAL A 2 3.732 0.601 3.009 1.00 15.00 C ATOM 0 H VAL A 2 4.746 1.120 6.670 1.00 15.00 H new ATOM 0 HA VAL A 2 2.275 1.424 5.059 1.00 15.00 H new ATOM 0 HB VAL A 2 4.484 -0.645 4.603 1.00 15.00 H new ATOM 0 HG11 VAL A 2 2.843 -1.957 3.288 1.00 15.00 H new ATOM 0 HG12 VAL A 2 2.356 -1.852 4.996 1.00 15.00 H new ATOM 0 HG13 VAL A 2 1.552 -0.835 3.778 1.00 15.00 H new ATOM 0 HG21 VAL A 2 4.073 -0.070 2.220 1.00 15.00 H new ATOM 0 HG22 VAL A 2 2.786 1.055 2.715 1.00 15.00 H new ATOM 0 HG23 VAL A 2 4.475 1.382 3.167 1.00 15.00 H new ATOM 34 N THR A 3 1.426 0.458 7.178 1.00 15.00 N ATOM 35 CA THR A 3 0.810 -0.268 8.327 1.00 15.00 C ATOM 36 C THR A 3 -0.213 -1.286 7.814 1.00 15.00 C ATOM 37 O THR A 3 -1.084 -1.727 8.539 1.00 15.00 O ATOM 38 CB THR A 3 0.118 0.816 9.156 1.00 15.00 C ATOM 39 OG1 THR A 3 -0.606 0.209 10.218 1.00 15.00 O ATOM 40 CG2 THR A 3 -0.842 1.606 8.265 1.00 15.00 C ATOM 0 H THR A 3 0.968 1.332 6.920 1.00 15.00 H new ATOM 0 HA THR A 3 1.546 -0.819 8.913 1.00 15.00 H new ATOM 0 HB THR A 3 0.866 1.493 9.568 1.00 15.00 H new ATOM 0 HG1 THR A 3 -1.069 -0.588 9.885 1.00 15.00 H new ATOM 0 HG21 THR A 3 -1.335 2.378 8.856 1.00 15.00 H new ATOM 0 HG22 THR A 3 -0.284 2.072 7.452 1.00 15.00 H new ATOM 0 HG23 THR A 3 -1.592 0.932 7.851 1.00 15.00 H new ATOM 48 N CYS A 4 -0.114 -1.659 6.568 1.00 15.00 N ATOM 49 CA CYS A 4 -1.078 -2.644 6.001 1.00 15.00 C ATOM 50 C CYS A 4 -0.573 -4.073 6.245 1.00 15.00 C ATOM 51 O CYS A 4 0.559 -4.285 6.634 1.00 15.00 O ATOM 52 CB CYS A 4 -1.137 -2.292 4.501 1.00 15.00 C ATOM 53 SG CYS A 4 -1.332 -3.780 3.479 1.00 15.00 S ATOM 0 H CYS A 4 0.595 -1.323 5.916 1.00 15.00 H new ATOM 0 HA CYS A 4 -2.067 -2.600 6.458 1.00 15.00 H new ATOM 0 HB2 CYS A 4 -1.968 -1.611 4.318 1.00 15.00 H new ATOM 0 HB3 CYS A 4 -0.226 -1.767 4.213 1.00 15.00 H new ATOM 58 N GLU A 5 -1.408 -5.051 6.014 1.00 15.00 N ATOM 59 CA GLU A 5 -0.983 -6.466 6.226 1.00 15.00 C ATOM 60 C GLU A 5 -0.399 -7.035 4.932 1.00 15.00 C ATOM 61 O GLU A 5 -0.781 -6.635 3.850 1.00 15.00 O ATOM 62 CB GLU A 5 -2.262 -7.212 6.611 1.00 15.00 C ATOM 63 CG GLU A 5 -2.842 -6.596 7.885 1.00 15.00 C ATOM 64 CD GLU A 5 -1.985 -7.004 9.085 1.00 15.00 C ATOM 65 OE1 GLU A 5 -0.849 -7.394 8.871 1.00 15.00 O ATOM 66 OE2 GLU A 5 -2.479 -6.919 10.197 1.00 15.00 O ATOM 0 H GLU A 5 -2.367 -4.931 5.687 1.00 15.00 H new ATOM 0 HA GLU A 5 -0.214 -6.558 6.993 1.00 15.00 H new ATOM 0 HB2 GLU A 5 -2.989 -7.153 5.801 1.00 15.00 H new ATOM 0 HB3 GLU A 5 -2.047 -8.269 6.770 1.00 15.00 H new ATOM 0 HG2 GLU A 5 -2.869 -5.510 7.797 1.00 15.00 H new ATOM 0 HG3 GLU A 5 -3.870 -6.930 8.028 1.00 15.00 H new ATOM 73 N PRO A 6 0.514 -7.953 5.086 1.00 15.00 N ATOM 74 CA PRO A 6 1.165 -8.583 3.912 1.00 15.00 C ATOM 75 C PRO A 6 0.176 -9.477 3.161 1.00 15.00 C ATOM 76 O PRO A 6 -0.735 -10.034 3.738 1.00 15.00 O ATOM 77 CB PRO A 6 2.295 -9.404 4.528 1.00 15.00 C ATOM 78 CG PRO A 6 1.853 -9.673 5.931 1.00 15.00 C ATOM 79 CD PRO A 6 1.018 -8.492 6.354 1.00 15.00 C ATOM 0 HA PRO A 6 1.523 -7.859 3.180 1.00 15.00 H new ATOM 0 HB2 PRO A 6 2.454 -10.332 3.979 1.00 15.00 H new ATOM 0 HB3 PRO A 6 3.237 -8.857 4.509 1.00 15.00 H new ATOM 0 HG2 PRO A 6 1.275 -10.595 5.985 1.00 15.00 H new ATOM 0 HG3 PRO A 6 2.712 -9.796 6.591 1.00 15.00 H new ATOM 0 HD2 PRO A 6 0.204 -8.792 7.014 1.00 15.00 H new ATOM 0 HD3 PRO A 6 1.611 -7.755 6.895 1.00 15.00 H new ATOM 87 N GLY A 7 0.349 -9.614 1.874 1.00 15.00 N ATOM 88 CA GLY A 7 -0.582 -10.466 1.083 1.00 15.00 C ATOM 89 C GLY A 7 -1.876 -9.697 0.819 1.00 15.00 C ATOM 90 O GLY A 7 -2.945 -10.270 0.733 1.00 15.00 O ATOM 0 H GLY A 7 1.095 -9.172 1.337 1.00 15.00 H new ATOM 0 HA2 GLY A 7 -0.117 -10.752 0.139 1.00 15.00 H new ATOM 0 HA3 GLY A 7 -0.798 -11.387 1.624 1.00 15.00 H new ATOM 94 N THR A 8 -1.792 -8.400 0.692 1.00 15.00 N ATOM 95 CA THR A 8 -3.022 -7.597 0.437 1.00 15.00 C ATOM 96 C THR A 8 -2.706 -6.412 -0.479 1.00 15.00 C ATOM 97 O THR A 8 -1.560 -6.099 -0.736 1.00 15.00 O ATOM 98 CB THR A 8 -3.469 -7.102 1.816 1.00 15.00 C ATOM 99 OG1 THR A 8 -2.755 -7.798 2.828 1.00 15.00 O ATOM 100 CG2 THR A 8 -4.968 -7.348 1.987 1.00 15.00 C ATOM 0 H THR A 8 -0.927 -7.863 0.754 1.00 15.00 H new ATOM 0 HA THR A 8 -3.797 -8.182 -0.058 1.00 15.00 H new ATOM 0 HB THR A 8 -3.265 -6.035 1.899 1.00 15.00 H new ATOM 0 HG1 THR A 8 -1.882 -7.373 2.964 1.00 15.00 H new ATOM 0 HG21 THR A 8 -5.285 -6.995 2.969 1.00 15.00 H new ATOM 0 HG22 THR A 8 -5.516 -6.809 1.214 1.00 15.00 H new ATOM 0 HG23 THR A 8 -5.174 -8.415 1.901 1.00 15.00 H new ATOM 108 N THR A 9 -3.717 -5.748 -0.968 1.00 15.00 N ATOM 109 CA THR A 9 -3.487 -4.577 -1.861 1.00 15.00 C ATOM 110 C THR A 9 -4.445 -3.445 -1.479 1.00 15.00 C ATOM 111 O THR A 9 -5.391 -3.647 -0.744 1.00 15.00 O ATOM 112 CB THR A 9 -3.787 -5.084 -3.274 1.00 15.00 C ATOM 113 OG1 THR A 9 -3.847 -3.981 -4.168 1.00 15.00 O ATOM 114 CG2 THR A 9 -5.124 -5.824 -3.282 1.00 15.00 C ATOM 0 H THR A 9 -4.697 -5.967 -0.787 1.00 15.00 H new ATOM 0 HA THR A 9 -2.473 -4.185 -1.784 1.00 15.00 H new ATOM 0 HB THR A 9 -2.998 -5.766 -3.590 1.00 15.00 H new ATOM 0 HG1 THR A 9 -4.037 -4.304 -5.074 1.00 15.00 H new ATOM 0 HG21 THR A 9 -5.335 -6.184 -4.289 1.00 15.00 H new ATOM 0 HG22 THR A 9 -5.075 -6.671 -2.597 1.00 15.00 H new ATOM 0 HG23 THR A 9 -5.917 -5.146 -2.965 1.00 15.00 H new ATOM 122 N PHE A 10 -4.211 -2.258 -1.964 1.00 15.00 N ATOM 123 CA PHE A 10 -5.117 -1.126 -1.613 1.00 15.00 C ATOM 124 C PHE A 10 -4.656 0.160 -2.304 1.00 15.00 C ATOM 125 O PHE A 10 -3.499 0.319 -2.635 1.00 15.00 O ATOM 126 CB PHE A 10 -5.007 -0.989 -0.093 1.00 15.00 C ATOM 127 CG PHE A 10 -3.553 -0.888 0.302 1.00 15.00 C ATOM 128 CD1 PHE A 10 -2.824 -2.049 0.590 1.00 15.00 C ATOM 129 CD2 PHE A 10 -2.934 0.365 0.383 1.00 15.00 C ATOM 130 CE1 PHE A 10 -1.476 -1.955 0.958 1.00 15.00 C ATOM 131 CE2 PHE A 10 -1.587 0.459 0.751 1.00 15.00 C ATOM 132 CZ PHE A 10 -0.857 -0.701 1.039 1.00 15.00 C ATOM 0 H PHE A 10 -3.437 -2.022 -2.585 1.00 15.00 H new ATOM 0 HA PHE A 10 -6.143 -1.305 -1.934 1.00 15.00 H new ATOM 0 HB2 PHE A 10 -5.548 -0.104 0.243 1.00 15.00 H new ATOM 0 HB3 PHE A 10 -5.468 -1.848 0.394 1.00 15.00 H new ATOM 0 HD1 PHE A 10 -3.301 -3.016 0.528 1.00 15.00 H new ATOM 0 HD2 PHE A 10 -3.496 1.260 0.161 1.00 15.00 H new ATOM 0 HE1 PHE A 10 -0.913 -2.850 1.179 1.00 15.00 H new ATOM 0 HE2 PHE A 10 -1.110 1.426 0.813 1.00 15.00 H new ATOM 0 HZ PHE A 10 0.182 -0.629 1.323 1.00 15.00 H new ATOM 142 N LYS A 11 -5.556 1.078 -2.522 1.00 15.00 N ATOM 143 CA LYS A 11 -5.171 2.353 -3.189 1.00 15.00 C ATOM 144 C LYS A 11 -4.701 3.370 -2.149 1.00 15.00 C ATOM 145 O LYS A 11 -5.494 3.986 -1.465 1.00 15.00 O ATOM 146 CB LYS A 11 -6.444 2.842 -3.878 1.00 15.00 C ATOM 147 CG LYS A 11 -6.070 3.776 -5.031 1.00 15.00 C ATOM 148 CD LYS A 11 -7.340 4.379 -5.632 1.00 15.00 C ATOM 149 CE LYS A 11 -7.113 4.674 -7.116 1.00 15.00 C ATOM 150 NZ LYS A 11 -8.416 4.368 -7.770 1.00 15.00 N ATOM 0 H LYS A 11 -6.541 1.001 -2.267 1.00 15.00 H new ATOM 0 HA LYS A 11 -4.352 2.218 -3.896 1.00 15.00 H new ATOM 0 HB2 LYS A 11 -7.017 1.994 -4.253 1.00 15.00 H new ATOM 0 HB3 LYS A 11 -7.080 3.365 -3.163 1.00 15.00 H new ATOM 0 HG2 LYS A 11 -5.413 4.568 -4.673 1.00 15.00 H new ATOM 0 HG3 LYS A 11 -5.519 3.226 -5.794 1.00 15.00 H new ATOM 0 HD2 LYS A 11 -8.175 3.689 -5.511 1.00 15.00 H new ATOM 0 HD3 LYS A 11 -7.605 5.295 -5.105 1.00 15.00 H new ATOM 0 HE2 LYS A 11 -6.826 5.714 -7.273 1.00 15.00 H new ATOM 0 HE3 LYS A 11 -6.312 4.058 -7.524 1.00 15.00 H new ATOM 0 HZ1 LYS A 11 -8.342 4.546 -8.792 1.00 15.00 H new ATOM 0 HZ2 LYS A 11 -8.659 3.370 -7.609 1.00 15.00 H new ATOM 0 HZ3 LYS A 11 -9.158 4.975 -7.366 1.00 15.00 H new ATOM 164 N ASP A 12 -3.415 3.551 -2.025 1.00 15.00 N ATOM 165 CA ASP A 12 -2.899 4.529 -1.028 1.00 15.00 C ATOM 166 C ASP A 12 -2.026 5.579 -1.717 1.00 15.00 C ATOM 167 O ASP A 12 -1.509 5.365 -2.796 1.00 15.00 O ATOM 168 CB ASP A 12 -2.065 3.698 -0.050 1.00 15.00 C ATOM 169 CG ASP A 12 -2.400 4.111 1.384 1.00 15.00 C ATOM 170 OD1 ASP A 12 -1.928 5.154 1.806 1.00 15.00 O ATOM 171 OD2 ASP A 12 -3.124 3.375 2.037 1.00 15.00 O ATOM 0 H ASP A 12 -2.702 3.066 -2.569 1.00 15.00 H new ATOM 0 HA ASP A 12 -3.703 5.066 -0.525 1.00 15.00 H new ATOM 0 HB2 ASP A 12 -2.270 2.637 -0.191 1.00 15.00 H new ATOM 0 HB3 ASP A 12 -1.003 3.846 -0.244 1.00 15.00 H new ATOM 176 N LYS A 13 -1.857 6.712 -1.096 1.00 15.00 N ATOM 177 CA LYS A 13 -1.015 7.783 -1.700 1.00 15.00 C ATOM 178 C LYS A 13 -1.584 8.197 -3.069 1.00 15.00 C ATOM 179 O LYS A 13 -2.280 9.187 -3.174 1.00 15.00 O ATOM 180 CB LYS A 13 0.387 7.171 -1.826 1.00 15.00 C ATOM 181 CG LYS A 13 0.741 6.401 -0.547 1.00 15.00 C ATOM 182 CD LYS A 13 1.872 7.121 0.191 1.00 15.00 C ATOM 183 CE LYS A 13 1.787 6.804 1.686 1.00 15.00 C ATOM 184 NZ LYS A 13 3.066 6.112 2.005 1.00 15.00 N ATOM 0 H LYS A 13 -2.268 6.944 -0.192 1.00 15.00 H new ATOM 0 HA LYS A 13 -0.992 8.689 -1.095 1.00 15.00 H new ATOM 0 HB2 LYS A 13 0.425 6.502 -2.685 1.00 15.00 H new ATOM 0 HB3 LYS A 13 1.121 7.957 -2.002 1.00 15.00 H new ATOM 0 HG2 LYS A 13 -0.135 6.324 0.097 1.00 15.00 H new ATOM 0 HG3 LYS A 13 1.045 5.384 -0.795 1.00 15.00 H new ATOM 0 HD2 LYS A 13 2.838 6.806 -0.204 1.00 15.00 H new ATOM 0 HD3 LYS A 13 1.798 8.197 0.031 1.00 15.00 H new ATOM 0 HE2 LYS A 13 1.672 7.713 2.277 1.00 15.00 H new ATOM 0 HE3 LYS A 13 0.929 6.169 1.907 1.00 15.00 H new ATOM 0 HZ1 LYS A 13 3.083 5.862 3.014 1.00 15.00 H new ATOM 0 HZ2 LYS A 13 3.145 5.247 1.433 1.00 15.00 H new ATOM 0 HZ3 LYS A 13 3.865 6.743 1.791 1.00 15.00 H new ATOM 198 N CYS A 14 -1.310 7.461 -4.117 1.00 15.00 N ATOM 199 CA CYS A 14 -1.863 7.851 -5.449 1.00 15.00 C ATOM 200 C CYS A 14 -1.922 6.647 -6.402 1.00 15.00 C ATOM 201 O CYS A 14 -2.036 6.801 -7.603 1.00 15.00 O ATOM 202 CB CYS A 14 -0.911 8.924 -5.978 1.00 15.00 C ATOM 203 SG CYS A 14 0.720 8.203 -6.273 1.00 15.00 S ATOM 0 H CYS A 14 -0.735 6.618 -4.109 1.00 15.00 H new ATOM 0 HA CYS A 14 -2.886 8.218 -5.369 1.00 15.00 H new ATOM 0 HB2 CYS A 14 -1.304 9.348 -6.902 1.00 15.00 H new ATOM 0 HB3 CYS A 14 -0.833 9.740 -5.260 1.00 15.00 H new ATOM 208 N ASN A 15 -1.867 5.451 -5.877 1.00 15.00 N ATOM 209 CA ASN A 15 -1.944 4.235 -6.751 1.00 15.00 C ATOM 210 C ASN A 15 -2.108 2.986 -5.878 1.00 15.00 C ATOM 211 O ASN A 15 -1.777 2.991 -4.709 1.00 15.00 O ATOM 212 CB ASN A 15 -0.632 4.162 -7.572 1.00 15.00 C ATOM 213 CG ASN A 15 0.399 5.179 -7.079 1.00 15.00 C ATOM 214 OD1 ASN A 15 0.542 5.404 -5.893 1.00 15.00 O ATOM 215 ND2 ASN A 15 1.137 5.796 -7.959 1.00 15.00 N ATOM 0 H ASN A 15 -1.772 5.260 -4.880 1.00 15.00 H new ATOM 0 HA ASN A 15 -2.799 4.290 -7.424 1.00 15.00 H new ATOM 0 HB2 ASN A 15 -0.215 3.157 -7.503 1.00 15.00 H new ATOM 0 HB3 ASN A 15 -0.850 4.345 -8.624 1.00 15.00 H new ATOM 0 HD21 ASN A 15 1.838 6.471 -7.653 1.00 15.00 H new ATOM 0 HD22 ASN A 15 1.013 5.604 -8.953 1.00 15.00 H new ATOM 222 N THR A 16 -2.619 1.918 -6.432 1.00 15.00 N ATOM 223 CA THR A 16 -2.802 0.679 -5.624 1.00 15.00 C ATOM 224 C THR A 16 -1.450 0.210 -5.105 1.00 15.00 C ATOM 225 O THR A 16 -0.432 0.462 -5.711 1.00 15.00 O ATOM 226 CB THR A 16 -3.398 -0.346 -6.590 1.00 15.00 C ATOM 227 OG1 THR A 16 -4.479 0.245 -7.298 1.00 15.00 O ATOM 228 CG2 THR A 16 -3.901 -1.556 -5.803 1.00 15.00 C ATOM 0 H THR A 16 -2.916 1.851 -7.405 1.00 15.00 H new ATOM 0 HA THR A 16 -3.447 0.832 -4.759 1.00 15.00 H new ATOM 0 HB THR A 16 -2.634 -0.667 -7.298 1.00 15.00 H new ATOM 0 HG1 THR A 16 -4.861 -0.410 -7.919 1.00 15.00 H new ATOM 0 HG21 THR A 16 -4.326 -2.287 -6.491 1.00 15.00 H new ATOM 0 HG22 THR A 16 -3.071 -2.008 -5.261 1.00 15.00 H new ATOM 0 HG23 THR A 16 -4.666 -1.237 -5.095 1.00 15.00 H new ATOM 236 N CYS A 17 -1.422 -0.462 -3.990 1.00 15.00 N ATOM 237 CA CYS A 17 -0.118 -0.931 -3.445 1.00 15.00 C ATOM 238 C CYS A 17 -0.261 -2.329 -2.840 1.00 15.00 C ATOM 239 O CYS A 17 -0.912 -2.519 -1.832 1.00 15.00 O ATOM 240 CB CYS A 17 0.253 0.096 -2.377 1.00 15.00 C ATOM 241 SG CYS A 17 0.562 1.695 -3.171 1.00 15.00 S ATOM 0 H CYS A 17 -2.241 -0.706 -3.434 1.00 15.00 H new ATOM 0 HA CYS A 17 0.650 -1.009 -4.215 1.00 15.00 H new ATOM 0 HB2 CYS A 17 -0.552 0.188 -1.648 1.00 15.00 H new ATOM 0 HB3 CYS A 17 1.139 -0.231 -1.833 1.00 15.00 H new ATOM 246 N ARG A 18 0.346 -3.309 -3.453 1.00 15.00 N ATOM 247 CA ARG A 18 0.253 -4.699 -2.923 1.00 15.00 C ATOM 248 C ARG A 18 1.180 -4.873 -1.727 1.00 15.00 C ATOM 249 O ARG A 18 2.389 -4.880 -1.849 1.00 15.00 O ATOM 250 CB ARG A 18 0.692 -5.597 -4.078 1.00 15.00 C ATOM 251 CG ARG A 18 0.638 -7.060 -3.634 1.00 15.00 C ATOM 252 CD ARG A 18 -0.700 -7.671 -4.052 1.00 15.00 C ATOM 253 NE ARG A 18 -0.342 -8.807 -4.944 1.00 15.00 N ATOM 254 CZ ARG A 18 -1.270 -9.407 -5.637 1.00 15.00 C ATOM 255 NH1 ARG A 18 -2.266 -8.720 -6.126 1.00 15.00 N ATOM 256 NH2 ARG A 18 -1.201 -10.693 -5.843 1.00 15.00 N ATOM 0 H ARG A 18 0.904 -3.206 -4.301 1.00 15.00 H new ATOM 0 HA ARG A 18 -0.753 -4.941 -2.580 1.00 15.00 H new ATOM 0 HB2 ARG A 18 0.043 -5.443 -4.940 1.00 15.00 H new ATOM 0 HB3 ARG A 18 1.703 -5.338 -4.391 1.00 15.00 H new ATOM 0 HG2 ARG A 18 1.460 -7.618 -4.082 1.00 15.00 H new ATOM 0 HG3 ARG A 18 0.759 -7.128 -2.553 1.00 15.00 H new ATOM 0 HD2 ARG A 18 -1.266 -8.013 -3.185 1.00 15.00 H new ATOM 0 HD3 ARG A 18 -1.322 -6.942 -4.571 1.00 15.00 H new ATOM 0 HE ARG A 18 0.628 -9.116 -5.013 1.00 15.00 H new ATOM 0 HH11 ARG A 18 -2.319 -7.714 -5.966 1.00 15.00 H new ATOM 0 HH12 ARG A 18 -2.992 -9.189 -6.668 1.00 15.00 H new ATOM 0 HH21 ARG A 18 -0.421 -11.229 -5.462 1.00 15.00 H new ATOM 0 HH22 ARG A 18 -1.927 -11.162 -6.385 1.00 15.00 H new ATOM 270 N CYS A 19 0.610 -5.019 -0.570 1.00 15.00 N ATOM 271 CA CYS A 19 1.425 -5.204 0.656 1.00 15.00 C ATOM 272 C CYS A 19 2.406 -6.368 0.468 1.00 15.00 C ATOM 273 O CYS A 19 2.042 -7.428 -0.003 1.00 15.00 O ATOM 274 CB CYS A 19 0.393 -5.529 1.729 1.00 15.00 C ATOM 275 SG CYS A 19 0.563 -4.378 3.113 1.00 15.00 S ATOM 0 H CYS A 19 -0.399 -5.018 -0.419 1.00 15.00 H new ATOM 0 HA CYS A 19 2.029 -4.332 0.908 1.00 15.00 H new ATOM 0 HB2 CYS A 19 -0.612 -5.464 1.311 1.00 15.00 H new ATOM 0 HB3 CYS A 19 0.528 -6.553 2.077 1.00 15.00 H new ATOM 280 N GLY A 20 3.646 -6.180 0.829 1.00 15.00 N ATOM 281 CA GLY A 20 4.648 -7.274 0.667 1.00 15.00 C ATOM 282 C GLY A 20 4.353 -8.396 1.665 1.00 15.00 C ATOM 283 O GLY A 20 3.322 -8.414 2.304 1.00 15.00 O ATOM 0 H GLY A 20 4.010 -5.315 1.230 1.00 15.00 H new ATOM 0 HA2 GLY A 20 4.616 -7.662 -0.351 1.00 15.00 H new ATOM 0 HA3 GLY A 20 5.654 -6.886 0.828 1.00 15.00 H new ATOM 287 N SER A 21 5.251 -9.334 1.803 1.00 15.00 N ATOM 288 CA SER A 21 5.017 -10.454 2.761 1.00 15.00 C ATOM 289 C SER A 21 5.622 -10.118 4.127 1.00 15.00 C ATOM 290 O SER A 21 5.313 -10.743 5.122 1.00 15.00 O ATOM 291 CB SER A 21 5.727 -11.659 2.148 1.00 15.00 C ATOM 292 OG SER A 21 5.415 -12.822 2.904 1.00 15.00 O ATOM 0 H SER A 21 6.135 -9.374 1.295 1.00 15.00 H new ATOM 0 HA SER A 21 3.955 -10.643 2.919 1.00 15.00 H new ATOM 0 HB2 SER A 21 5.416 -11.791 1.112 1.00 15.00 H new ATOM 0 HB3 SER A 21 6.805 -11.495 2.139 1.00 15.00 H new ATOM 0 HG SER A 21 5.868 -13.598 2.512 1.00 15.00 H new ATOM 298 N ASP A 22 6.482 -9.139 4.181 1.00 15.00 N ATOM 299 CA ASP A 22 7.105 -8.768 5.483 1.00 15.00 C ATOM 300 C ASP A 22 6.428 -7.520 6.057 1.00 15.00 C ATOM 301 O ASP A 22 6.928 -6.896 6.972 1.00 15.00 O ATOM 302 CB ASP A 22 8.572 -8.487 5.155 1.00 15.00 C ATOM 303 CG ASP A 22 9.428 -9.681 5.584 1.00 15.00 C ATOM 304 OD1 ASP A 22 8.893 -10.776 5.648 1.00 15.00 O ATOM 305 OD2 ASP A 22 10.604 -9.480 5.841 1.00 15.00 O ATOM 0 H ASP A 22 6.780 -8.580 3.381 1.00 15.00 H new ATOM 0 HA ASP A 22 7.001 -9.554 6.231 1.00 15.00 H new ATOM 0 HB2 ASP A 22 8.689 -8.307 4.086 1.00 15.00 H new ATOM 0 HB3 ASP A 22 8.904 -7.585 5.668 1.00 15.00 H new ATOM 310 N GLY A 23 5.291 -7.154 5.528 1.00 15.00 N ATOM 311 CA GLY A 23 4.581 -5.949 6.045 1.00 15.00 C ATOM 312 C GLY A 23 5.504 -4.732 5.952 1.00 15.00 C ATOM 313 O GLY A 23 6.628 -4.826 5.503 1.00 15.00 O ATOM 0 H GLY A 23 4.824 -7.637 4.761 1.00 15.00 H new ATOM 0 HA2 GLY A 23 3.672 -5.774 5.469 1.00 15.00 H new ATOM 0 HA3 GLY A 23 4.277 -6.109 7.079 1.00 15.00 H new ATOM 317 N LYS A 24 5.036 -3.589 6.372 1.00 15.00 N ATOM 318 CA LYS A 24 5.888 -2.366 6.309 1.00 15.00 C ATOM 319 C LYS A 24 6.529 -2.237 4.922 1.00 15.00 C ATOM 320 O LYS A 24 7.549 -1.598 4.758 1.00 15.00 O ATOM 321 CB LYS A 24 6.962 -2.575 7.379 1.00 15.00 C ATOM 322 CG LYS A 24 7.115 -1.300 8.213 1.00 15.00 C ATOM 323 CD LYS A 24 8.392 -1.390 9.053 1.00 15.00 C ATOM 324 CE LYS A 24 8.484 -0.175 9.979 1.00 15.00 C ATOM 325 NZ LYS A 24 9.431 -0.583 11.055 1.00 15.00 N ATOM 0 H LYS A 24 4.102 -3.448 6.756 1.00 15.00 H new ATOM 0 HA LYS A 24 5.315 -1.455 6.479 1.00 15.00 H new ATOM 0 HB2 LYS A 24 6.690 -3.412 8.023 1.00 15.00 H new ATOM 0 HB3 LYS A 24 7.912 -2.830 6.909 1.00 15.00 H new ATOM 0 HG2 LYS A 24 7.157 -0.428 7.560 1.00 15.00 H new ATOM 0 HG3 LYS A 24 6.249 -1.171 8.862 1.00 15.00 H new ATOM 0 HD2 LYS A 24 8.389 -2.308 9.640 1.00 15.00 H new ATOM 0 HD3 LYS A 24 9.265 -1.431 8.402 1.00 15.00 H new ATOM 0 HE2 LYS A 24 8.848 0.702 9.444 1.00 15.00 H new ATOM 0 HE3 LYS A 24 7.508 0.084 10.389 1.00 15.00 H new ATOM 0 HZ1 LYS A 24 9.546 0.199 11.731 1.00 15.00 H new ATOM 0 HZ2 LYS A 24 9.055 -1.416 11.551 1.00 15.00 H new ATOM 0 HZ3 LYS A 24 10.353 -0.817 10.635 1.00 15.00 H new ATOM 339 N SER A 25 5.938 -2.838 3.924 1.00 15.00 N ATOM 340 CA SER A 25 6.516 -2.747 2.551 1.00 15.00 C ATOM 341 C SER A 25 5.485 -3.198 1.513 1.00 15.00 C ATOM 342 O SER A 25 4.898 -4.255 1.625 1.00 15.00 O ATOM 343 CB SER A 25 7.715 -3.693 2.560 1.00 15.00 C ATOM 344 OG SER A 25 8.436 -3.522 3.774 1.00 15.00 O ATOM 0 H SER A 25 5.082 -3.387 3.999 1.00 15.00 H new ATOM 0 HA SER A 25 6.804 -1.728 2.292 1.00 15.00 H new ATOM 0 HB2 SER A 25 7.379 -4.726 2.465 1.00 15.00 H new ATOM 0 HB3 SER A 25 8.362 -3.488 1.707 1.00 15.00 H new ATOM 0 HG SER A 25 8.502 -2.567 3.983 1.00 15.00 H new ATOM 350 N ALA A 26 5.257 -2.401 0.504 1.00 15.00 N ATOM 351 CA ALA A 26 4.263 -2.782 -0.540 1.00 15.00 C ATOM 352 C ALA A 26 4.580 -2.074 -1.862 1.00 15.00 C ATOM 353 O ALA A 26 4.999 -0.934 -1.881 1.00 15.00 O ATOM 354 CB ALA A 26 2.914 -2.311 0.013 1.00 15.00 C ATOM 0 H ALA A 26 5.716 -1.502 0.358 1.00 15.00 H new ATOM 0 HA ALA A 26 4.270 -3.852 -0.747 1.00 15.00 H new ATOM 0 HB1 ALA A 26 2.124 -2.554 -0.698 1.00 15.00 H new ATOM 0 HB2 ALA A 26 2.715 -2.810 0.961 1.00 15.00 H new ATOM 0 HB3 ALA A 26 2.942 -1.233 0.170 1.00 15.00 H new ATOM 360 N ALA A 27 4.377 -2.740 -2.967 1.00 15.00 N ATOM 361 CA ALA A 27 4.658 -2.107 -4.287 1.00 15.00 C ATOM 362 C ALA A 27 3.353 -1.590 -4.887 1.00 15.00 C ATOM 363 O ALA A 27 2.294 -2.124 -4.628 1.00 15.00 O ATOM 364 CB ALA A 27 5.241 -3.226 -5.150 1.00 15.00 C ATOM 0 H ALA A 27 4.028 -3.697 -3.012 1.00 15.00 H new ATOM 0 HA ALA A 27 5.342 -1.262 -4.213 1.00 15.00 H new ATOM 0 HB1 ALA A 27 5.474 -2.837 -6.141 1.00 15.00 H new ATOM 0 HB2 ALA A 27 6.151 -3.607 -4.686 1.00 15.00 H new ATOM 0 HB3 ALA A 27 4.514 -4.033 -5.239 1.00 15.00 H new ATOM 370 N CYS A 28 3.408 -0.555 -5.675 1.00 15.00 N ATOM 371 CA CYS A 28 2.149 -0.019 -6.262 1.00 15.00 C ATOM 372 C CYS A 28 2.178 -0.092 -7.790 1.00 15.00 C ATOM 373 O CYS A 28 3.211 0.054 -8.413 1.00 15.00 O ATOM 374 CB CYS A 28 2.080 1.433 -5.787 1.00 15.00 C ATOM 375 SG CYS A 28 2.394 1.500 -4.002 1.00 15.00 S ATOM 0 H CYS A 28 4.261 -0.060 -5.937 1.00 15.00 H new ATOM 0 HA CYS A 28 1.278 -0.595 -5.950 1.00 15.00 H new ATOM 0 HB2 CYS A 28 2.815 2.036 -6.319 1.00 15.00 H new ATOM 0 HB3 CYS A 28 1.100 1.854 -6.011 1.00 15.00 H new ATOM 380 N THR A 29 1.042 -0.320 -8.393 1.00 15.00 N ATOM 381 CA THR A 29 0.982 -0.405 -9.879 1.00 15.00 C ATOM 382 C THR A 29 1.772 0.739 -10.508 1.00 15.00 C ATOM 383 O THR A 29 2.762 0.530 -11.182 1.00 15.00 O ATOM 384 CB THR A 29 -0.504 -0.280 -10.221 1.00 15.00 C ATOM 385 OG1 THR A 29 -1.037 0.879 -9.595 1.00 15.00 O ATOM 386 CG2 THR A 29 -1.249 -1.518 -9.724 1.00 15.00 C ATOM 0 H THR A 29 0.150 -0.451 -7.917 1.00 15.00 H new ATOM 0 HA THR A 29 1.413 -1.332 -10.257 1.00 15.00 H new ATOM 0 HB THR A 29 -0.623 -0.197 -11.301 1.00 15.00 H new ATOM 0 HG1 THR A 29 -1.989 0.961 -9.815 1.00 15.00 H new ATOM 0 HG21 THR A 29 -2.308 -1.428 -9.968 1.00 15.00 H new ATOM 0 HG22 THR A 29 -0.840 -2.406 -10.205 1.00 15.00 H new ATOM 0 HG23 THR A 29 -1.132 -1.604 -8.644 1.00 15.00 H new ATOM 394 N ARG A 30 1.341 1.949 -10.299 1.00 15.00 N ATOM 395 CA ARG A 30 2.069 3.104 -10.890 1.00 15.00 C ATOM 396 C ARG A 30 3.118 3.633 -9.913 1.00 15.00 C ATOM 397 O ARG A 30 4.235 3.928 -10.288 1.00 15.00 O ATOM 398 CB ARG A 30 1.001 4.160 -11.169 1.00 15.00 C ATOM 399 CG ARG A 30 0.908 4.393 -12.679 1.00 15.00 C ATOM 400 CD ARG A 30 -0.521 4.791 -13.050 1.00 15.00 C ATOM 401 NE ARG A 30 -0.377 6.057 -13.822 1.00 15.00 N ATOM 402 CZ ARG A 30 -1.088 7.102 -13.501 1.00 15.00 C ATOM 403 NH1 ARG A 30 -0.671 7.914 -12.567 1.00 15.00 N ATOM 404 NH2 ARG A 30 -2.216 7.335 -14.112 1.00 15.00 N ATOM 0 H ARG A 30 0.518 2.189 -9.746 1.00 15.00 H new ATOM 0 HA ARG A 30 2.603 2.826 -11.799 1.00 15.00 H new ATOM 0 HB2 ARG A 30 0.037 3.832 -10.779 1.00 15.00 H new ATOM 0 HB3 ARG A 30 1.251 5.091 -10.660 1.00 15.00 H new ATOM 0 HG2 ARG A 30 1.604 5.176 -12.980 1.00 15.00 H new ATOM 0 HG3 ARG A 30 1.195 3.488 -13.215 1.00 15.00 H new ATOM 0 HD2 ARG A 30 -1.005 4.017 -13.646 1.00 15.00 H new ATOM 0 HD3 ARG A 30 -1.134 4.938 -12.161 1.00 15.00 H new ATOM 0 HE ARG A 30 0.278 6.106 -14.602 1.00 15.00 H new ATOM 0 HH11 ARG A 30 0.211 7.731 -12.088 1.00 15.00 H new ATOM 0 HH12 ARG A 30 -1.227 8.731 -12.316 1.00 15.00 H new ATOM 0 HH21 ARG A 30 -2.542 6.700 -14.841 1.00 15.00 H new ATOM 0 HH22 ARG A 30 -2.772 8.152 -13.861 1.00 15.00 H new ATOM 418 N MET A 31 2.772 3.748 -8.663 1.00 15.00 N ATOM 419 CA MET A 31 3.755 4.251 -7.660 1.00 15.00 C ATOM 420 C MET A 31 4.342 5.591 -8.114 1.00 15.00 C ATOM 421 O MET A 31 5.138 5.653 -9.030 1.00 15.00 O ATOM 422 CB MET A 31 4.843 3.181 -7.609 1.00 15.00 C ATOM 423 CG MET A 31 5.652 3.336 -6.322 1.00 15.00 C ATOM 424 SD MET A 31 7.278 2.573 -6.537 1.00 15.00 S ATOM 425 CE MET A 31 8.255 4.090 -6.415 1.00 15.00 C ATOM 0 H MET A 31 1.851 3.516 -8.290 1.00 15.00 H new ATOM 0 HA MET A 31 3.299 4.421 -6.685 1.00 15.00 H new ATOM 0 HB2 MET A 31 4.394 2.189 -7.651 1.00 15.00 H new ATOM 0 HB3 MET A 31 5.498 3.272 -8.476 1.00 15.00 H new ATOM 0 HG2 MET A 31 5.764 4.392 -6.075 1.00 15.00 H new ATOM 0 HG3 MET A 31 5.126 2.868 -5.490 1.00 15.00 H new ATOM 0 HE1 MET A 31 9.313 3.851 -6.522 1.00 15.00 H new ATOM 0 HE2 MET A 31 7.957 4.779 -7.205 1.00 15.00 H new ATOM 0 HE3 MET A 31 8.085 4.555 -5.444 1.00 15.00 H new ATOM 435 N ALA A 32 3.951 6.664 -7.476 1.00 15.00 N ATOM 436 CA ALA A 32 4.471 8.013 -7.858 1.00 15.00 C ATOM 437 C ALA A 32 3.578 9.100 -7.265 1.00 15.00 C ATOM 438 O ALA A 32 2.892 9.805 -7.977 1.00 15.00 O ATOM 439 CB ALA A 32 4.396 8.068 -9.382 1.00 15.00 C ATOM 0 H ALA A 32 3.288 6.664 -6.700 1.00 15.00 H new ATOM 0 HA ALA A 32 5.485 8.172 -7.492 1.00 15.00 H new ATOM 0 HB1 ALA A 32 4.763 9.033 -9.730 1.00 15.00 H new ATOM 0 HB2 ALA A 32 5.009 7.272 -9.805 1.00 15.00 H new ATOM 0 HB3 ALA A 32 3.362 7.937 -9.700 1.00 15.00 H new ATOM 445 N CYS A 33 3.569 9.239 -5.973 1.00 15.00 N ATOM 446 CA CYS A 33 2.704 10.280 -5.359 1.00 15.00 C ATOM 447 C CYS A 33 3.519 11.545 -5.069 1.00 15.00 C ATOM 448 O CYS A 33 4.729 11.493 -4.962 1.00 15.00 O ATOM 449 CB CYS A 33 2.193 9.651 -4.066 1.00 15.00 C ATOM 450 SG CYS A 33 1.525 8.010 -4.432 1.00 15.00 S ATOM 0 H CYS A 33 4.118 8.682 -5.319 1.00 15.00 H new ATOM 0 HA CYS A 33 1.886 10.581 -6.014 1.00 15.00 H new ATOM 0 HB2 CYS A 33 3.002 9.575 -3.339 1.00 15.00 H new ATOM 0 HB3 CYS A 33 1.423 10.280 -3.620 1.00 15.00 H new ATOM 455 N PRO A 34 2.822 12.643 -4.956 1.00 15.00 N ATOM 456 CA PRO A 34 3.485 13.943 -4.680 1.00 15.00 C ATOM 457 C PRO A 34 3.969 14.002 -3.228 1.00 15.00 C ATOM 458 O PRO A 34 4.745 14.860 -2.858 1.00 15.00 O ATOM 459 CB PRO A 34 2.381 14.966 -4.927 1.00 15.00 C ATOM 460 CG PRO A 34 1.104 14.217 -4.713 1.00 15.00 C ATOM 461 CD PRO A 34 1.367 12.777 -5.073 1.00 15.00 C ATOM 0 HA PRO A 34 4.366 14.114 -5.299 1.00 15.00 H new ATOM 0 HB2 PRO A 34 2.464 15.809 -4.241 1.00 15.00 H new ATOM 0 HB3 PRO A 34 2.437 15.370 -5.938 1.00 15.00 H new ATOM 0 HG2 PRO A 34 0.778 14.301 -3.676 1.00 15.00 H new ATOM 0 HG3 PRO A 34 0.308 14.629 -5.332 1.00 15.00 H new ATOM 0 HD2 PRO A 34 0.848 12.096 -4.399 1.00 15.00 H new ATOM 0 HD3 PRO A 34 1.025 12.549 -6.082 1.00 15.00 H new ATOM 469 N GLN A 35 3.516 13.099 -2.404 1.00 15.00 N ATOM 470 CA GLN A 35 3.951 13.109 -0.978 1.00 15.00 C ATOM 471 C GLN A 35 5.340 12.476 -0.844 1.00 15.00 C ATOM 472 O GLN A 35 5.558 11.442 -1.451 1.00 15.00 O ATOM 473 CB GLN A 35 2.906 12.271 -0.240 1.00 15.00 C ATOM 474 CG GLN A 35 3.274 12.180 1.242 1.00 15.00 C ATOM 475 CD GLN A 35 2.024 12.411 2.094 1.00 15.00 C ATOM 476 OE1 GLN A 35 0.944 12.596 1.569 1.00 15.00 O ATOM 477 NE2 GLN A 35 2.125 12.408 3.394 1.00 15.00 N ATOM 478 OXT GLN A 35 6.160 13.039 -0.136 1.00 15.00 O ATOM 0 H GLN A 35 2.864 12.355 -2.655 1.00 15.00 H new ATOM 0 HA GLN A 35 4.023 14.119 -0.575 1.00 15.00 H new ATOM 0 HB2 GLN A 35 1.919 12.720 -0.353 1.00 15.00 H new ATOM 0 HB3 GLN A 35 2.853 11.272 -0.674 1.00 15.00 H new ATOM 0 HG2 GLN A 35 3.701 11.202 1.462 1.00 15.00 H new ATOM 0 HG3 GLN A 35 4.035 12.922 1.485 1.00 15.00 H new ATOM 0 HE21 GLN A 35 3.032 12.253 3.835 1.00 15.00 H new ATOM 0 HE22 GLN A 35 1.297 12.561 3.970 1.00 15.00 H new TER 487 GLN A 35